Presentation Information
[1C12]Bridging the Pressure Gap in Hydrogenation of CO2 to Formate on Cu(100) by Machine-learning Molecular Dynamics Simulations
*Harry H. Halim1, Wa Ode Nur Fitriah2, Muhammad Fadhlan Anshor1, Syahrul Ramadhani1, Fahdzi Muttaqien2, Yoshitada Morikawa1 (1. Graduate School of Engineering, The University of Osaka, 2. Faculty of Natural Science and Mathematics, Bandung Institute of Technology)
We conducted machine learning-based molecular dynamics (MD) simulations to investigate hydrogen interactions with the Cu(100) surface. The results suggest that hydrogen exposure induces surface reconstruction in the form of a rotated and line-shifted structure on the Cu(100) surface even at room temperature. In addition, calculations of density functional theory (DFT) reveal that this reconstruction influences the CO2 hydrogenation rate. We found that hydrogenation on the reconstructed Cu(100) surface aligns more closely with the experimental results that show the Cu surface facet insensitivity to CO2 hydrogenation. This finding is further supported by our microkinetic modelling study.